Role of the one‐body Jastrow factor in the transcorrelated self‐consistent field equation

Abstract

AbstractThe one‐body Jastrow factor has been introduced into the transcorrelated variational Monte Carlo (TC‐VMC) method. The principal role of the one‐body Jastrow factor in the Jastrow–Slater‐type wave function is to prevent an unfavorable effect of the two‐body Jastrow factor that alters the charge density. In the TC‐VMC method, since the one‐body orbitals are optimized by the transcorrelated self‐consistent field (TC‐SCF) equations, which take into account the electron–electron correlation interactions originating from the two‐body Jastrow factor, the unfavorable effect of altering charge density can be avoided without introducing the one‐body Jastrow factor. However, it is found that it is still better to incorporate a one‐body Jastrow factor into the TC‐VMC method for the practical effect of reducing numerical errors caused by the Monte Carlo sampling and the re‐weighting calculations in solving the TC‐SCF equations. Moreover, since the one‐body Jastrow function adopted in the present work is constructed from the two‐body Jastrow factor without increasing any variational parameter, the computational cost is not significantly increased. The preferable effect of the use of the one‐body Jastrow factor in the TC‐VMC calculation is demonstrated for atoms. © 2006 Wiley Periodicals, Inc. Int J Quantum Chem, 2006